SCF scheme for excited states and analysis of the orbital relaxation effect for H2O and FNO
International Journal of Quantum Chemistry1977Vol. 12(1), pp. 207–213
Citations Over Time
Abstract
Abstract An SCF scheme for excited states of closed‐shell systems based on the direct minimization technique is discussed. The utility of the scheme is tested for several excited states of H 2 O. The contribution of various tyeps of optimization of orbitals occupied in the excited state is discussed using the example of H 2 O and FNO. It was found that relaxation of doubly occupied orbitals always gives a significnat contribution to the lowering of the excited state energy in the SCF process. Unexpectedly, on the other hand, optimization of the excited orbital in many cases gave negligible results.
Related Papers
- → Heterogeneous relaxation of vibrationally excited CO(X 1Σ, v= 4, 5) molecules(2017)1 cited
- → The use of population localised orbitals to interpret molecular orbital calculations(1979)35 cited
- → Correlation effects in the excited states of polydiacetylene models(1982)22 cited
- → Some new theorems and methods for establishing the relationship between the symmetry of a molecular orbital and its energy(1978)3 cited
- → Variable metric optimization of molecular geometry in electronically excited states(1979)2 cited